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CHEMBRIDGE-ZINC04819236

 MMsINC code: MMs00791263
Type: Neutral
Formula: C15H23N3OS
SMILES:   S=C(Nc1ccc(cc1C)C)N1CCN(CC1)CCO
InChI:   InChI=1/C15H23N3OS/c1-12-3-4-14(13(2)11-12)16-15(20)18-7-5-17(6-8-18)9-10-19/h3-4,11,19H,5-10H2,1-2H3,(H,16,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.435 g/mol  logS: -3.25436  SlogP: 1.61014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439379  Sterimol/B1: 2.74584  Sterimol/B2: 3.91191  Sterimol/B3: 4.15923
  Sterimol/B4: 5.0526  Sterimol/L: 16.7777 
 
 Surface and Volume Properties
  Accessible surface: 552.737  Positive charged surface: 396.369  Negative charged surface: 156.368  Volume: 296.125
  Hydrophobic surface: 447.065  Hydrophilic surface: 105.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00791264
CHEMBRIDGE-ZINC04819236